3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C14H12N4O3S — CID 135632179

IUPAC3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1O
InChIInChI=1S/C14H12N4O3S/c1-20-10-5-2-4-9(12(10)19)8-15-18-13(16-17-14(18)22)11-6-3-7-21-11/h2-8,19H,1H3,(H,17,22)/b15-8+
InChIKeyANFCIYZZTVJVFJ-OVCLIPMQSA-N
MW316.34 g/mol
LogP2.80
Rot. Bonds4

About 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 135632179) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID135632179
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1O
InChIInChI=1S/C14H12N4O3S/c1-20-10-5-2-4-9(12(10)19)8-15-18-13(16-17-14(18)22)11-6-3-7-21-11/h2-8,19H,1H3,(H,17,22)/b15-8+
InChIKeyANFCIYZZTVJVFJ-OVCLIPMQSA-N
XLogP2.80
TPSA88.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-((2-CL-3-Phenyl-2-propenylidene)amino)-5-(2-furyl)-4H-1,2,4-triazole-3-thiol
CID 6859360
3-(furan-2-yl)-4-[(E)-(4-methylphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6858351
N1-(2-Furylmethyl)-2-(2,3-dimethoxybenzylidene)hydrazine-1-carbothioamide
CID 9566144
3-(furan-2-yl)-4-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1H-1,2,4-triazole-5-thione
CID 6865843
N-(2-furylmethyl)-2-[2-(2-hydroxy-3-methoxybenzylidene)hydrazino]-2-oxoacetamide
CID 135501755
4-(furan-2-ylmethyl)-5-(3-methoxyphenyl)-4H-1,2,4-triazole-3-thiol
CID 2492387
N1-(2-furylmethyl)-2-(2-methoxybenzylidene)hydrazine-1-carbothioamide
CID 9566143
4-(furan-2-ylmethyl)-5-(2-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 4436514
5-(2-furyl)-4-[(2-methyl-3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6858349
5-(furan-2-yl)-4-{[(1E,2E)-2-methyl-3-phenylprop-2-en-1-ylidene]amino}-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 6881583
5-(2-furyl)-4-[(3-phenyl-2-propen-1-ylidene)amino]-4H-1,2,4-triazole-3-thiol
CID 6887609
4-(2-furylmethyl)-5-(4-hydroxyphenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CID 707012

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 135632179) is 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cccc(/C=N/n2c(-c3ccco3)n[nH]c2=S)c1O.
What is the InChIKey of 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is ANFCIYZZTVJVFJ-OVCLIPMQSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-20-10-5-2-4-9(12(10)19)8-15-18-13(16-17-14(18)22)11-6-3-7-21-11/h2-8,19H,1H3,(H,17,22)/b15-8+.
What are the key properties of 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 316.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-4-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 135632179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).